Information card for entry 7240655

Structure parameters

• Formula: C5 H7 N7 O2
• Calculated formula: C5 H7 N7 O2
• Title of publication: New nitrogen-rich heterocycle compound to build 3D energetic metal complexes
• Authors of publication: Yang, Xiaoming; Wang, Yanna; Zhang, Weijing; Yin, Yanli; Li, Zhimin; Zhang, Tonglai
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.1663 ± 0.001 Å
• b: 10.327 ± 0.002 Å
• c: 7.6607 ± 0.0015 Å
• α: 90°
• β: 105.39 ± 0.03°
• γ: 90°
• Cell volume: 394.06 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No